Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(O)c(Cl)c4)nc23)CC1
InChiKey
XWOVHMVPPRYGKF-UHFFFAOYSA-N
Route Signature
42d8a0f1ca3d5bd2550ad9431dbec2017dd8df8edb15c9a94b2d095e49c41419
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyc00hoxvddey2946r6",
"signature": "42d8a0f1ca3d5bd2550ad9431dbec2017dd8df8edb15c9a94b2d095e49c41419",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzsyb00hnxvddo173xv0a",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-042/190",
"moleculeId": "uawz51x13dkkimaxizcdh7ob",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "uawz51x13dkkimaxizcdh7ob",
"inchikey": "XWOVHMVPPRYGKF-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(O)c(Cl)c4)nc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzsyc00hoxvddey2946r6",
"moleculeId": "uawz51x13dkkimaxizcdh7ob",
"parentId": null,
"reactionStepId": "mfqq3cbriw2beezpn24scyku",
"isLeaf": false,
"molecule": {
"id": "uawz51x13dkkimaxizcdh7ob",
"inchikey": "XWOVHMVPPRYGKF-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(O)c(Cl)c4)nc23)CC1"
},
"reactionStep": {
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"reactionHash": "80fce7f30e2667a8a3edf6a5f42315d8d92bdbd12aa2ed156c34cb8137d6a3ed",
"template": null,
"metadata": "{}"
},
"children": [
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"molecule": {
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"smiles": "COC(=O)c1cc(-c2ccc(O)c(Cl)c2)nc2c1[nH]c1cc(N3CCN(C)CC3)ccc12"
},
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"metadata": "{}"
},
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"molecule": {
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"inchikey": "FHGCEOQUDJYGEQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc(N3CCN(C)CC3)ccc12"
},
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"molecule": {
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"inchikey": "HAWPXGHAZFHHAD-UHFFFAOYSA-N",
"smiles": "CN(CCCl)CCCl"
},
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"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "ClCCNCCCl"
},
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"children": []
},
{
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"isLeaf": true,
"molecule": {
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"smiles": "O=CO"
},
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}
]
},
{
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"molecule": {
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"inchikey": "DJCOBAQFAOORDL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc(N)ccc12"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
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"children": [
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"molecule": {
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"smiles": "COC(=O)c1cc(Br)nc2c1[nH]c1cc([N+](=O)[O-])ccc12"
},
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"metadata": "{}"
},
"children": [
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"moleculeId": "hqrvx6d7rubmw7e3r2okzgms",
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"molecule": {
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"smiles": "COC(=O)c1cc(Br)nc(-c2ccc([N+](=O)[O-])cc2)c1N=[N+]=[N-]"
},
"reactionStep": {
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"children": [
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"smiles": "COC(=O)c1cc(Br)nc(Br)c1N"
},
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{
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"smiles": "O=[N+]([O-])c1ccc(B(O)O)cc1"
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{
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}
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{
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{
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}
}